| 阿昔洛韦的药理活性量化方法探究 |
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| 引用本文： | 龙威.阿昔洛韦的药理活性量化方法探究[J].闽西职业大学学报,2013(3):117-120. |
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| 作者姓名： | 龙威 |
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| 作者单位： | 南华大学化学化工学院,湖南衡阳421001 |
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| 基金项目： | 湖南省衡阳市科技局一般项目（10C1001）资助. |
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| 摘 要： | 选择B3LYP／6—311＋G（d，p）方法对阿昔洛韦进行了量子化学计算，对其分子构型、偶极矩、疏水参数、红外光谱、自旋密度分布和前线轨道结构进行了详细探究。结果表明，阿昔洛韦能发挥较好的抗氧化作用，模拟计算获得N（3）—H的活性最强。它在体内极性较大的环境下能发挥很好的吸收效果，研究结果可为阿昔洛韦的药理活性提供理论指导。
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| 关 键 词： | 量化计算 阿昔洛韦 药理活性 密度泛函 自由基 |
Investigation about pharmacological activities of acyclovir by quantitative calculation |
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| LONG Wei.Investigation about pharmacological activities of acyclovir by quantitative calculation[J].Journal of Minxi Vocational College,2013(3):117-120. |
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| Authors: | LONG Wei |
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| Institution: | LONG Wei (School of Chemistry and Chemical Engineering, University of South China, Hengyang, Hunan, 421001, China) |
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| Abstract: | Quantitative calculation of acyclovir has been done based on B3LYP /6-311＋G（d, p） method. Its molecular configuration, dipole moment, hydrophobic parameter, infrared spectroscopy, spin density distribution and frontier orbital structure have been studied. The results showed that acyclovir could show significant anti-oxidative effect; N（3）-H has the highest activity; acyclovir could play a good absorption effect in more polar environment. The results could provide theoretical guidance for the pharmacological activities of acyclovir. |
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| Keywords: | quantitative calculation acyclovir pharmacological activities density functional theory free radical |
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